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| CAS No.: | 651027-01-9 |
|---|---|
| Name: | 2-Bromo-3,5-difluorobenzoic acid |
| Molecular Structure: | |
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| Formula: | C7H3BrF2O2 |
| Molecular Weight: | 236.9983264 |
| Synonyms: | Benzoic acid, 2-bromo-3,5-difluoro-; |
| Density: | 1.872 g/cm3 |
| Melting Point: | 140-142 °C |
| Boiling Point: | 279.6 °C at 760 mmHg |
| Flash Point: | 122.9 °C |
| PSA: | 37.30000 |
| LogP: | 2.42550 |
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Specification
The 2-Bromo-3, 5-difluorobenzoic acid, with the CAS registry number 651027-01-9, is also known as Benzoic acid, 2-bromo-3, 5-difluoro-. It belongs to the product category of Benzoic Acid. This chemical's molecular formula is C7H3BrF2O2 and molecular weight is 236.9983264. What's more, its systematic name is 2-Bromo-3, 5-difluorobenzoic acid.
Physical properties about 2-Bromo-3, 5-difluorobenzoic acid are: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 40.86 cm3; (13)Molar Volume: 126.5 cm3; (14)Polarizability: 16.19×10-24 cm3; (15)Surface Tension: 48.5 dyne/cm; (16)Density: 1.872 g/cm3; (17)Flash Point: 122.9 °C; (18)Enthalpy of Vaporization: 54.75 kJ/mol; (19)Boiling Point: 279.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00189 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(C(=O)O)c(Br)c(F)c1
(2) InChI: InChI=1/C7H3BrF2O2/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2H,(H,11,12)
(3) InChIKey: KBOFTBQUYXDFEF-UHFFFAOYAT